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Role of redundant coordinates in evaluating skeletal force constants in simple cyclic systems

✍ Scribed by R.A.R. Pearce; Ira W. Levin

Book ID
113373864
Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
473 KB
Volume
32
Category
Article
ISSN
1386-1425

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πŸ“œ SIMILAR VOLUMES

Treatment of redundancies among internal
Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants
✍ K. PalmΓΆ; L. -O. PietilΓ€; S. Krimm πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 913 KB

The use of redundant coordinate bases in the construction of molecular mechanics force fields is discussed. It is shown that the intrinsic indeterminacy in a force field in redundant coordinates in general stems from the squares of the fist-order redundancy relations. The necessity to use constraint